1.0 2016-09-30 23:09:03 UTC 2020-04-22 15:13:40 UTC BMDB0004290 BMDB04290 Isopyridoxal 5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinecarboxaldehyde 5-Hydroxy-4-(hydroxymethyl)-6-methyl-nicotinaldehyde 5-Hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde C8H9NO3 167.162 167.058243159 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde isopyridoxal 66-72-8 CC1=NC=C(C=O)C(CO)=C1O InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3 GNKXHPULSPWUAK-UHFFFAOYSA-N belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes Pyridine carboxaldehydes Aromatic alcohols Aryl-aldehydes Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Hydroxypyridines Methylpyridines Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols 3-pyridine carboxaldehyde Alcohol Aldehyde Aromatic alcohol Aromatic heteromonocyclic compound Aryl-aldehyde Azacycle Heteroaromatic compound Hydrocarbon derivative Hydroxypyridine Methylpyridine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Aromatic heteromonocyclic compounds a small molecule hydroxymethylpyridine methylpyridines monohydroxypyridine pyridinecarbaldehyde Solid logp 0.04 ALOGPS logs -1.16 ALOGPS logp -0.47 ChemAxon pka_strongest_acidic 9.02 ChemAxon pka_strongest_basic 4.78 ChemAxon iupac 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde ChemAxon average_mass 167.162 ChemAxon mono_mass 167.058243159 ChemAxon smiles CC1=NC=C(C=O)C(CO)=C1O ChemAxon formula C8H9NO3 ChemAxon inchi InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3 ChemAxon inchikey GNKXHPULSPWUAK-UHFFFAOYSA-N ChemAxon polar_surface_area 70.42 ChemAxon refractivity 43.87 ChemAxon polarizability 16.29 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2181 Specdb::MsIr 2182 Specdb::MsIr 2183 Specdb::MsMs 319381 Specdb::MsMs 319382 Specdb::MsMs 319383 Specdb::MsMs 366484 Specdb::MsMs 366485 Specdb::MsMs 366486 Specdb::MsMs 2454424 Specdb::MsMs 2454425 Specdb::MsMs 2454426 Specdb::MsMs 2484120 Specdb::MsMs 2484121 Specdb::MsMs 2484122 Specdb::CMs 24100 Specdb::CMs 38750 Specdb::CMs 168927 Specdb::NmrOneD 48082 Specdb::NmrOneD 48083 Specdb::NmrOneD 48084 Specdb::NmrOneD 48085 Specdb::NmrOneD 48086 Specdb::NmrOneD 48087 Specdb::NmrOneD 48088 Specdb::NmrOneD 48089 Specdb::NmrOneD 48090 Specdb::NmrOneD 48091 Specdb::NmrOneD 48092 Specdb::NmrOneD 48093 Specdb::NmrOneD 48094 Specdb::NmrOneD 48095 Specdb::NmrOneD 48096 Specdb::NmrOneD 48097 Specdb::NmrOneD 48098 Specdb::NmrOneD 48099 Specdb::NmrOneD 48100 Specdb::NmrOneD 48101 FDB023359 389729 440899 C06051 17889 C00007509 CPD-383 7046